2-methyl-N-[2-methyl-1-(1-methyl-1H-imidazol-2-yl)propyl]-5-sulfamoylbenzamide

• ChemBase编号: 622821
• 分子式: C16H22N4O3S
• 平均质量: 350.43588
• 单一同位素质量: 350.14126158
• SMILES: S(=O)(=O)(c1cc(C(=O)NC(c2n(ccn2)C)C(C)C)c(cc1)C)N
• Canonical SMILES: CC(C(c1nccn1C)NC(=O)c1cc(ccc1C)S(=O)(=O)N)C
• InChI: InChI=1S/C16H22N4O3S/c1-10(2)14(15-18-7-8-20(15)4)19-16(21)13-9-12(24(17,22)23)6-5-11(13)3/h5-10,14H,1-4H3,(H,19,21)(H2,17,22,23)
• InChIKey: RRSBMMARWFWLBE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-N-[2-methyl-1-(1-methyl-1H-imidazol-2-yl)propyl]-5-sulfamoylbenzamide
• IUPAC传统名: 2-methyl-N-[2-methyl-1-(1-methylimidazol-2-yl)propyl]-5-sulfamoylbenzamide
• 别名: 5-(aminosulfonyl)-2-methyl-N-[2-methyl-1-(1-methyl-1H-imidazol-2-yl)propyl]benzamide

理论计算性质

JChem

• Acid pKa: 10.190372
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.0194043
• LogD (pH = 7.4): 1.5106206
• Log P: 1.5261194
• 摩尔折射率: 92.5128 cm^3
• 极化性: 35.774742 Å^3
• 极化表面积: 107.08 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.12
• LOG S: -2.71
• 极化表面积: 107.08 Å^2
• 可自由旋转的化学键: 5